2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid

C13H17NO5 — CID 55098642

IUPAC2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid
SMILESCOc1cccc(OC)c1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C13H17NO5/c1-8(13(16)17)14(2)12(15)11-9(18-3)6-5-7-10(11)19-4/h5-8H,1-4H3,(H,16,17)
InChIKeyWMYJFZVDEYHTQI-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.25
Rot. Bonds5

About 2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid

2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid (PubChem CID 55098642) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid
PubChem CID55098642
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid
SMILESCOc1cccc(OC)c1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C13H17NO5/c1-8(13(16)17)14(2)12(15)11-9(18-3)6-5-7-10(11)19-4/h5-8H,1-4H3,(H,16,17)
InChIKeyWMYJFZVDEYHTQI-UHFFFAOYSA-N
XLogP1.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-1-hydroxyiminopropan-2-yl)-2,6-dimethoxy-N-methylbenzamide
CID 76928224
2-[(2,6-difluorobenzoyl)-methylamino]propanoic acid
CID 62627432
2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 116810992
2-amino-6-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzamide
CID 81420291
N-benzyl-2,6-dimethoxy-N-methylbenzamide
CID 3333869
N-methyl-N-(1-oxo-1-phenylpropan-2-yl)benzamide
CID 11119051
N-(2-cyanopropyl)-2,6-dimethoxy-N-methylbenzamide
CID 54990731
2-[methyl-(6-propan-2-yloxypyridine-2-carbonyl)amino]propanoic acid
CID 120520363
2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
2-[(8-methoxy-2-methylquinolin-4-yl)-methylamino]propanoic acid
CID 122048748
2-[(4-acetylbenzoyl)-methylamino]propanoic acid
CID 119208794
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid (CID 55098642) is 2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid is COc1cccc(OC)c1C(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid?
The InChIKey is WMYJFZVDEYHTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(13(16)17)14(2)12(15)11-9(18-3)6-5-7-10(11)19-4/h5-8H,1-4H3,(H,16,17).
What are the key properties of 2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid?
2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 55098642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).